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Molecular simulation of the swelling of polyelectrolyte gels by monovalent and divalent counterions
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10.1063/1.2991179
/content/aip/journal/jcp/129/15/10.1063/1.2991179
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/15/10.1063/1.2991179
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Mixing pressure of polyacrylate gels vs gel volume fraction in salt solutions containing 40 mmol/l NaCl plus various amounts of at room temperature; data from Horkay and co-workers (Refs. 9 and 27). The curves show Eq. (2) fitted to the data; and are shown in Fig. 8.

Image of FIG. 2.
FIG. 2.

Equilibrium swelling degree of polyacrylate gels in salt solutions containing 40 mmol/l NaCl plus various concentrations of at room temperature; data from Horkay and co-workers (Refs. 9 and 27).

Image of FIG. 3.
FIG. 3.

Equilibrium swelling curves for simulated polyelectrolyte gels with various mixtures of explicit monovalent or divalent counterions.

Image of FIG. 4.
FIG. 4.

Osmotic pressure of simulated polyelectrolyte gels. The curves are obtained by fitting Eq. (2) to the data via Eq. (20).

Image of FIG. 5.
FIG. 5.

Excess contributions to the osmotic pressure of simulated gels: network (◼), electrostatics (▲), and monovalent counterion excluded-volume and divalent counterion excluded-volume (both ●).

Image of FIG. 6.
FIG. 6.

Snapshot of simulated polyelectrolyte gel (, , , and ). The polyelectrolyte network backbone is black, monovalent counterions are gray, and divalent counterions are white. The dashed-square section in the left figure is enlarged on the right.

Image of FIG. 7.
FIG. 7.

Monomer-monovalent counterion and monomer-divalent counterion pair radial distribution functions. The state of the gel is the same as in Fig. 6.

Image of FIG. 8.
FIG. 8.

Flory–Huggins parameters and for sodium polyacrylate gels in the presence of 40 mmol/l NaCl plus various concentrations of ; data from Horkay and co-workers (Refs. 9 and 27).

Image of FIG. 9.
FIG. 9.

Flory–Huggins parameter as a function of the charge interaction strength and the gel volume fraction for simulated polyelectrolyte gels with divalent counterions . The values of and shown here give the fitted isotherms for in Fig. 4.

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/content/aip/journal/jcp/129/15/10.1063/1.2991179
2008-10-16
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular simulation of the swelling of polyelectrolyte gels by monovalent and divalent counterions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/15/10.1063/1.2991179
10.1063/1.2991179
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